Chemical Components in the PDB

pdbe.org/chem
spacer

TEP : Summary

Code

TEP

One-letter code

X

Molecule name

THEOPHYLLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.0 1,3-dimethyl-7H-purine-2,6-dione

Formula

C7 H8 N4 O2

Formal charge

0

Molecular weight

180.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ncnc1C(=O)N2C)C
SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C

IUPAC InChI

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

IUPAC InChI key

ZFXYFBGIUFBOJW-UHFFFAOYSA-N
TEP

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



TEP : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.282 -0.0030 2.733
2 N1 N N1 N Y N 0 0.625 -0.0020 1.423
3 C2 C C2 N Y N 0 -0.717 0.0 1.356
4 O2 O O2 N N N 0 -1.362 0.0 2.387
5 N3 N N3 N Y N 0 -1.366 0.0 0.177
6 C3 C C3 N N N 0 -2.831 0.0020 0.147
7 C4 C C4 N Y N 0 -0.65 0.0 -1.009
8 C5 C C5 N Y N 0 0.737 -0.0020 -0.955
9 C6 C C6 N Y N 0 1.376 0.0010 0.303
10 O6 O O6 N N N 0 2.592 0.0050 0.376
11 N7 N N7 N Y N 0 1.175 -0.0020 -2.264
12 C8 C C8 N Y N 0 0.077 0.0 -3.046
13 N9 N N9 N Y N 0 -0.996 0.0 -2.299
14 H11 H 1H1 N N N 0 0.984 -0.892 3.288
15 H12 H 2H1 N N N 0 2.363 -0.0040 2.597
16 H13 H 3H1 N N N 0 0.987 0.887 3.288
17 H31 H 1H3 N N N 0 -3.214 0.0020 1.168
18 H32 H 2H3 N N N 0 -3.182 0.892 -0.373
19 H33 H 3H3 N N N 0 -3.185 -0.887 -0.373
20 HN7 H HN7 N N N 0 2.097 -0.0030 -2.564
21 H8 H H8 N N N 0 0.084 -0.0010 -4.126



TEP : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N sing 1.47 N N
2 C1 H11 C H sing 1.09 N N
3 C1 H12 C H sing 1.09 N N
4 C1 H13 C H sing 1.09 N N
5 N1 C2 N C sing 1.34 N Y
6 N1 C6 N C sing 1.35 N Y
7 C2 O2 C O doub 1.22 N N
8 C2 N3 C N sing 1.35 N Y
9 N3 C3 N C sing 1.47 N N
10 N3 C4 N C sing 1.39 N Y
11 C3 H31 C H sing 1.09 N N
12 C3 H32 C H sing 1.09 N N
13 C3 H33 C H sing 1.09 N N
14 C4 C5 C C doub 1.39 N Y
15 C4 N9 C N sing 1.34 N Y
16 C5 C6 C C sing 1.41 N Y
17 C5 N7 C N sing 1.38 N Y
18 C6 O6 C O doub 1.22 N N
19 N7 C8 N C sing 1.35 N Y
20 N7 HN7 N H sing 0.97 N N
21 C8 N9 C N doub 1.31 N Y
22 C8 H8 C H sing 1.08 N N



TEP : Used in PDB Entries

Total Number of PDB Entries: 8
Ligand Code PDB Entry ID Type Total Distinct
TEP 1eht Open in New Window Bound ligand 1 1
TEP 1o15 Open in New Window Bound ligand 1 1
TEP 2a3a Open in New Window Bound ligand 8 1
TEP 3rox Open in New Window Bound ligand 1 1
TEP 4eoh Open in New Window Bound ligand 2 1
TEP 5mzj Open in New Window Bound ligand 1 1
TEP 6ico Open in New Window Bound ligand 3 1
TEP 6tuz Open in New Window Bound ligand 1 1